Crystallography Open Database

Information card for entry 4113090

Preview

Coordinates	4113090.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H65 Fe N3
Calculated formula	C52 H65 Fe N3
SMILES	[Fe]123([C](#[C]3c3ccccc3)c3ccccc3)[N](=C(C)c3[n]1c(ccc3)C(=[N]2c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C.CCCCC
Title of publication	Preparation and Molecular and Electronic Structures of Iron(0) Dinitrogen and Silane Complexes and Their Application to Catalytic Hydrogenation and Hydrosilation
Authors of publication	Suzanne C. Bart; Emil Lobkovsky; Paul J. Chirik
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	13794 - 13807
a	43.276 ± 0.002 Å
b	43.276 ± 0.002 Å
c	12.6051 ± 0.001 Å
α	90°
β	90°
γ	120°
Cell volume	20444 ± 2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.1136
Residual factor for significantly intense reflections	0.0616
Weighted residual factors for significantly intense reflections	0.1605
Weighted residual factors for all reflections included in the refinement	0.187
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4113090.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113090.cif
65510	2012-09-05	cif/ Adding structures of 4113090 via cif-deposit CGI script.	4113090.cif